Structure database (LMSD)

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LM IDLMPK12140008
Common Name(+)-Tephrorin A
Systematic Name-
Synonyms-
Exact Mass
426.1679 (neutral)    Calculate m/z:
FormulaC24H26O7
CategoryPolyketides [PK]
Main ClassFlavonoids [PK12]
Sub ClassFlavanones [PK1214]
PubChem CID42607798
METABOLOMICS IDFL2F19NC0002
InChIKeyGSLOHPSPTJDYHS-JLWWHIBLSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C24H26O7/c1-13(25)29-22-20(23(27)31-24(22,2)3)19-17(28-4)11-10-15-16(26
)12-18(30-21(15)19)14-8-6-5-7-9-14/h5-11,18,20,22-23,27H,12H2,1-4H3/t18-,20?,22-
,23-/m0/s1
SMILESC1(OC)C=CC2C(=O)C[C@@H](C3C=CC=CC=3)OC=2C=1C1[C@@H](O)OC(C)(C)[C@H]1OC(=O)C
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms31Rings4Aromatic Rings2Rotatable Bonds5
 van der Waals
Molecular Volume
392.93Topological Polar
Surface Area
95.43Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
7
 logP4.40Molar
Refractivity
112.75